N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H20FN5 — CID 156536240

IUPACN-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(c1cccc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C23H20FN5/c1-3-28(18-6-4-5-16(13-18)9-10-23(2)11-12-23)21-19-14-17(24)7-8-20(19)29-15-25-27-22(29)26-21/h4-8,13-15H,3,11-12H2,1-2H3
InChIKeyDFBYGVCJKSJCBP-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.73
Rot. Bonds3

About N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536240) has the molecular formula C23H20FN5 and a molecular weight of 385.45 g/mol. Its IUPAC name is N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536240
Molecular FormulaC23H20FN5
Molecular Weight385.45 g/mol
Exact Mass385.17
IUPAC NameN-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(c1cccc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C23H20FN5/c1-3-28(18-6-4-5-16(13-18)9-10-23(2)11-12-23)21-19-14-17(24)7-8-20(19)29-15-25-27-22(29)26-21/h4-8,13-15H,3,11-12H2,1-2H3
InChIKeyDFBYGVCJKSJCBP-UHFFFAOYSA-N
XLogP4.73
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

2-Phenyl-4-(1,2,4-Triazol-4-Yl)quinazoline
CID 17436861
2-chloro-N-methyl-N-(1-methylindol-5-yl)quinazolin-4-amine
CID 149339259
N-(1,2-dimethylindol-5-yl)-N,2-dimethylquinazolin-4-amine
CID 155673373
N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
5-Butyl-2-(4-fluoro-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863215
US11845723, Example 523
CID 156557677
5-Phenyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 645307
7-Methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 650208
5-(3-Methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 882138
3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 6224024
N-(2-ethylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 15990057
1-(2,3-Dimethylphenyl)-4-{7-methyl-[1,2,4]triazolo[4,3-A]pyrimidin-5-YL}piperazine
CID 16013668

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536240) is N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCN(c1cccc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)cc12.
What is the InChIKey of N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is DFBYGVCJKSJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5/c1-3-28(18-6-4-5-16(13-18)9-10-23(2)11-12-23)21-19-14-17(24)7-8-20(19)29-15-25-27-22(29)26-21/h4-8,13-15H,3,11-12H2,1-2H3.
What are the key properties of N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 385.45 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).